Graphostrin A
| Internal ID | c5125d7f-75d9-438a-83d0-6dec5fc7723b |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles > Phenyl-1,3-oxazoles |
| IUPAC Name | (1S,2R)-1-[5-(3-chloro-4-hydroxyphenyl)-1,3-oxazol-2-yl]propane-1,2-diol |
| SMILES (Canonical) | CC(C(C1=NC=C(O1)C2=CC(=C(C=C2)O)Cl)O)O |
| SMILES (Isomeric) | C[C@H]([C@@H](C1=NC=C(O1)C2=CC(=C(C=C2)O)Cl)O)O |
| InChI | InChI=1S/C12H12ClNO4/c1-6(15)11(17)12-14-5-10(18-12)7-2-3-9(16)8(13)4-7/h2-6,11,15-17H,1H3/t6-,11+/m1/s1 |
| InChI Key | GCJTYSWTARIPIP-KBUNVGBDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H12ClNO4 |
| Molecular Weight | 269.68 g/mol |
| Exact Mass | 269.0454856 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9627 | 96.27% |
| Caco-2 | - | 0.5337 | 53.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6943 | 69.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9177 | 91.77% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8043 | 80.43% |
| P-glycoprotein inhibitior | - | 0.9580 | 95.80% |
| P-glycoprotein substrate | - | 0.9056 | 90.56% |
| CYP3A4 substrate | - | 0.5325 | 53.25% |
| CYP2C9 substrate | - | 0.7847 | 78.47% |
| CYP2D6 substrate | - | 0.7783 | 77.83% |
| CYP3A4 inhibition | - | 0.9055 | 90.55% |
| CYP2C9 inhibition | - | 0.8842 | 88.42% |
| CYP2C19 inhibition | - | 0.6972 | 69.72% |
| CYP2D6 inhibition | - | 0.8975 | 89.75% |
| CYP1A2 inhibition | + | 0.6442 | 64.42% |
| CYP2C8 inhibition | + | 0.6477 | 64.77% |
| CYP inhibitory promiscuity | - | 0.5556 | 55.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7165 | 71.65% |
| Carcinogenicity (trinary) | Non-required | 0.5343 | 53.43% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9284 | 92.84% |
| Skin irritation | - | 0.7771 | 77.71% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.7254 | 72.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7404 | 74.04% |
| Micronuclear | + | 0.6959 | 69.59% |
| Hepatotoxicity | + | 0.7479 | 74.79% |
| skin sensitisation | - | 0.7923 | 79.23% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6563 | 65.63% |
| Acute Oral Toxicity (c) | III | 0.6387 | 63.87% |
| Estrogen receptor binding | + | 0.6922 | 69.22% |
| Androgen receptor binding | - | 0.5268 | 52.68% |
| Thyroid receptor binding | + | 0.6823 | 68.23% |
| Glucocorticoid receptor binding | + | 0.5998 | 59.98% |
| Aromatase binding | + | 0.7514 | 75.14% |
| PPAR gamma | + | 0.7799 | 77.99% |
| Honey bee toxicity | - | 0.8596 | 85.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5727 | 57.27% |
| Fish aquatic toxicity | + | 0.6966 | 69.66% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.51% | 99.15% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 96.69% | 92.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.92% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.50% | 94.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 92.36% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.39% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.53% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.34% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.53% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.09% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.76% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.15% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.69% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.51% | 85.30% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.31% | 95.78% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 82.66% | 97.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.05% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.09% | 81.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.79% | 98.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 141521377 |
| LOTUS | LTS0023733 |
| wikiData | Q105006322 |